trans-Erioaustralasine
| Internal ID | cadd78a2-fb32-4a5c-92ff-6d1f44f66328 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Pyranoquinolines |
| IUPAC Name | [(2S,3S,5R,8S)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-18-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCN1C2=CC=CC=C2C3=C(C1=O)C4C(CCC5(C4O5)C)C(O3)(C)C |
| SMILES (Isomeric) | CC(=O)OCN1C2=CC=CC=C2C3=C(C1=O)[C@@H]4[C@H](CC[C@@]5([C@H]4O5)C)C(O3)(C)C |
| InChI | InChI=1S/C22H25NO5/c1-12(24)26-11-23-15-8-6-5-7-13(15)18-17(20(23)25)16-14(21(2,3)27-18)9-10-22(4)19(16)28-22/h5-8,14,16,19H,9-11H2,1-4H3/t14-,16-,19-,22+/m0/s1 |
| InChI Key | HUTWRNCECFUQMQ-WAXYGOQGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H25NO5 |
| Molecular Weight | 383.40 g/mol |
| Exact Mass | 383.17327290 g/mol |
| Topological Polar Surface Area (TPSA) | 68.40 Ų |
| XlogP | 2.30 |
| [(6aR,8aS,9aR,9bR)-6,6,8a-trimethyl-10-oxo-6a,7,8,8a,9a,9b-hexahydro-6H-oxireno[5,6]isochromeno[4,3-c]quinolin-11(10H)-yl]methyl rel-acetate |
| {rel}-1-Acetoxymethyl-4,8'-epoxy-3-(1'beta,2'beta-epoxy-3'beta,4'alpha-para-menthyl-3'-yl)quinolin-2-one |
| 10H-oxireno[5,6][2]benzopyrano[4,3-c]quinolin-10-one, 11-[(acetyloxy)methyl]-6,6a,7,8,8a,9a,9b,11-octahydro-6,6,8a-trimethyl-, (6aS,8aR,9aS,9bS)- |
| Acetic acid 2a,11,11-trimethyl-4-oxo-2,2a,3a,3b,11,11a-hexahydro-1H,4H-3,10-dioxa-5-aza-cyclopropa[c]chrysen-5-ylmethyl ester |
| InChI=1/C22H25NO5/c1-12(24)26-11-23-15-8-6-5-7-13(15)18-17(20(23)25)16-14(21(2,3)27-18)9-10-22(4)19(16)28-22/h5-8,14,16,19H,9-11H2,1-4H3/t14-,16-,19-,22+/m0/s |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.85% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.65% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.40% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.79% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.80% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.79% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.93% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.37% | 92.62% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.48% | 97.28% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.15% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.20% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.50% | 98.59% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.45% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 83.52% | 97.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.53% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.70% | 99.23% |
| CHEMBL240 | Q12809 | HERG | 81.49% | 89.76% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Eriostemon australasius |
| Halfordia kendack |
| PubChem | 636897 |
| LOTUS | LTS0218851 |
| wikiData | Q105034045 |